SDF/Mol File of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid (C17H14O6S)
Identification of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid Chemical Compound
| Chemical Formula | C17H14O6S |
|---|---|
| Molecular Weight | 346.35446 g/mol |
| IUPAC Name | 4-{[4-(ethoxycarbonyl)phenyl]sulfanyl}benzene-1,2-dicarboxylic acid |
| SMILES String | CCOC(=O)c2ccc(Sc1ccc(C(O)=O)c(c1)C(O)=O)cc2 |
| InChI | InChI=1S/C17H14O6S/c1-2-23-17(22)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21) |
| InChIKey | MJIYMSQNNPTXPS-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid Molecule
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Chemical structure of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is available in chemical structure page of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The molecular weight of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is available in molecular weight page of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The chemical formula of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is given in chemical formula page of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is:
InChI=1S/C17H14O6S/c1-2-23-17(22)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
It can provide a standard way to encode the molecular information of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is:
InChIKey=MJIYMSQNNPTXPS-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid, but it needs to be linked to the full InChI to get back to the original structure of the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid including the registry numbers are listed below, if available:
- 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
4-(4-(ethoxycarbonyl)phenylthio)phthalic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid formula? |
|---|
| C17H14O6S |
| How many atoms and what elements are included in the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid molecule? |
| 38 atom(s) - 14 Hydrogen atom(s), 17 Carbon atom(s), 6 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid structure? |
| 39 bond(s) - 25 non-H bond(s), 15 multiple bond(s), 7 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 2 carboxylic acid(s) (aromatic), 1 ester(s) (aromatic), 2 hydroxyl group(s), and 1 sulfide(s) |
| What’s the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid’s molar mass? |
| 346.35446 g/mol |
| What’s the SMILES structure of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid? |
| CCOC(=O)c2ccc(Sc1ccc(C(O)=O)c(c1)C(O)=O)cc2 |
| What’s the InChI code of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid? |
| InChI=1S/C17H14O6S/c1-2-23-17(22)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21) |
| What’s the InChIKey format of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid? |
| MJIYMSQNNPTXPS-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).